N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C24H25N5O2S2 — CID 60517250

IUPACN-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)Nc3ccc(N4CCN(C)CC4)cn3)oc3ccccc23)n1
InChIInChI=1S/C24H25N5O2S2/c1-16-14-32-24(26-16)33-15-19-18-5-3-4-6-20(18)31-22(19)23(30)27-21-8-7-17(13-25-21)29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,27,30)
InChIKeyAQRCQLHGWRCQRP-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.89
Rot. Bonds6

About N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 60517250) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID60517250
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC NameN-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)Nc3ccc(N4CCN(C)CC4)cn3)oc3ccccc23)n1
InChIInChI=1S/C24H25N5O2S2/c1-16-14-32-24(26-16)33-15-19-18-5-3-4-6-20(18)31-22(19)23(30)27-21-8-7-17(13-25-21)29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,27,30)
InChIKeyAQRCQLHGWRCQRP-UHFFFAOYSA-N
XLogP4.89
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 60517250) is N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)Nc3ccc(N4CCN(C)CC4)cn3)oc3ccccc23)n1.
What is the InChIKey of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is AQRCQLHGWRCQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-16-14-32-24(26-16)33-15-19-18-5-3-4-6-20(18)31-22(19)23(30)27-21-8-7-17(13-25-21)29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,27,30).
What are the key properties of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 60517250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).