ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C27H26ClN5O5S2 — CID 43965919

IUPACethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccnc3)c3nc4ccc(Cl)cc4s3)cc2)CC1
InChIInChI=1S/C27H26ClN5O5S2/c1-2-38-27(35)31-12-14-32(15-13-31)40(36,37)22-8-5-20(6-9-22)25(34)33(18-19-4-3-11-29-17-19)26-30-23-10-7-21(28)16-24(23)39-26/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyQVCUUSTVJWCEEI-UHFFFAOYSA-N
MW600.12 g/mol
LogP4.65
Rot. Bonds7

About ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43965919) has the molecular formula C27H26ClN5O5S2 and a molecular weight of 600.12 g/mol. Its IUPAC name is ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43965919
Molecular FormulaC27H26ClN5O5S2
Molecular Weight600.12 g/mol
Exact Mass599.11
IUPAC Nameethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccnc3)c3nc4ccc(Cl)cc4s3)cc2)CC1
InChIInChI=1S/C27H26ClN5O5S2/c1-2-38-27(35)31-12-14-32(15-13-31)40(36,37)22-8-5-20(6-9-22)25(34)33(18-19-4-3-11-29-17-19)26-30-23-10-7-21(28)16-24(23)39-26/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyQVCUUSTVJWCEEI-UHFFFAOYSA-N
XLogP4.65
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.12
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 24892155
ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43966050
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 40983252
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966000
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965826
methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40983140
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43958577
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44923183
ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44948802
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40995950
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43965919) is ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccnc3)c3nc4ccc(Cl)cc4s3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QVCUUSTVJWCEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S2/c1-2-38-27(35)31-12-14-32(15-13-31)40(36,37)22-8-5-20(6-9-22)25(34)33(18-19-4-3-11-29-17-19)26-30-23-10-7-21(28)16-24(23)39-26/h3-11,16-17H,2,12-15,18H2,1H3.
What are the key properties of ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 600.12 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43965919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).