(2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde

(2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde (PubChem CID 160867465) has the molecular formula C94H96BrCl6N25O2S5 and a molecular weight of 2060.93 g/mol. Its IUPAC name is (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde.

Molecular Properties

Compound Name	(2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde
PubChem CID	160867465
Molecular Formula	C94H96BrCl6N25O2S5
Molecular Weight	2060.93 g/mol
Exact Mass	2055.41
IUPAC Name	(2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde
SMILES	C=C(Nc1nc2ccc(C)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=C(Nc1nc2ccc(C)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=C(Nc1nc2ccc(C)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=O.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(Br)cc2s1
InChI	InChI=1S/3C19H20ClN5S.C18H17BrClN5OS.C18H17Cl2N5S.CH2O/c31-13-5-6-16-17(12-13)26-19(23-16)22-14(2)24-8-10-25(11-9-24)18-15(20)4-3-7-21-18;1-11-10-24(16-13(20)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(19)9-15(14)27-17;1-12(22-18-23-15-5-4-13(19)11-16(15)26-18)24-7-9-25(10-8-24)17-14(20)3-2-6-21-17;1-2/h33-7,12H,2,8-11H2,1H3,(H,22,23);2-6,9,11H,7-8,10H2,1H3,(H,22,23,26);2-6,11H,1,7-10H2,(H,22,23);1H2/t;;;11-;;/m...1../s1
InChIKey	SLHRJKQBBDNCRI-ISXKTASQSA-N
XLogP	22.44
TPSA	255.59 Å²
H-Bond Donors	5
H-Bond Acceptors	30
Rotatable Bonds	18
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.93
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Analyze (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde?

The IUPAC name of (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde (CID 160867465) is (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde.

What is the SMILES notation for (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde?

The canonical SMILES for (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde is C=C(Nc1nc2ccc(C)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=C(Nc1nc2ccc(C)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=C(Nc1nc2ccc(C)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(c2ncccc2Cl)CC1.C=O.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(Br)cc2s1.

What is the InChIKey of (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde?

The InChIKey is SLHRJKQBBDNCRI-ISXKTASQSA-N. The full InChI is InChI=1S/3C19H20ClN5S.C18H17BrClN5OS.C18H17Cl2N5S.CH2O/c3*1-13-5-6-16-17(12-13)26-19(23-16)22-14(2)24-8-10-25(11-9-24)18-15(20)4-3-7-21-18;1-11-10-24(16-13(20)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(19)9-15(14)27-17;1-12(22-18-23-15-5-4-13(19)11-16(15)26-18)24-7-9-25(10-8-24)17-14(20)3-2-6-21-17;1-2/h3*3-7,12H,2,8-11H2,1H3,(H,22,23);2-6,9,11H,7-8,10H2,1H3,(H,22,23,26);2-6,11H,1,7-10H2,(H,22,23);1H2/t;;;11-;;/m...1../s1.

What are the key properties of (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde?

Where does this data come from?

All data for (2R)-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;6-chloro-N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-1,3-benzothiazol-2-amine;tris(N-[1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]ethenyl]-6-methyl-1,3-benzothiazol-2-amine);formaldehyde is sourced from PubChem (CID 160867465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).