2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C26H30ClN5O4S2 — CID 57422692

IUPAC2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(C5CC5)ccc4Cl)sc3c2)CC1
InChIInChI=1S/C26H30ClN5O4S2/c1-31-10-12-32(13-11-31)9-2-14-38(35,36)19-6-8-22-23(16-19)37-26(28-22)30-25(34)29-24(33)20-15-18(17-3-4-17)5-7-21(20)27/h5-8,15-17H,2-4,9-14H2,1H3,(H2,28,29,30,33,34)
InChIKeyPUILZEPLTAGZCO-UHFFFAOYSA-N
MW576.14 g/mol
LogP4.20
Rot. Bonds8

About 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 57422692) has the molecular formula C26H30ClN5O4S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID57422692
Molecular FormulaC26H30ClN5O4S2
Molecular Weight576.14 g/mol
Exact Mass575.14
IUPAC Name2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(C5CC5)ccc4Cl)sc3c2)CC1
InChIInChI=1S/C26H30ClN5O4S2/c1-31-10-12-32(13-11-31)9-2-14-38(35,36)19-6-8-22-23(16-19)37-26(28-22)30-25(34)29-24(33)20-15-18(17-3-4-17)5-7-21(20)27/h5-8,15-17H,2-4,9-14H2,1H3,(H2,28,29,30,33,34)
InChIKeyPUILZEPLTAGZCO-UHFFFAOYSA-N
XLogP4.20
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.14
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-5-ethyl-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)-benzo[d]thiazol-2-ylcarbamoyl)benzamide
CID 25227441
2-Chloro-N-[[6-(3-diethylaminopropylsulfonyl)benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-yl-benzamide
CID 25260745
AZ-Ghs-38
CID 25260901
2-Chloro-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)benzothiazol-2-ylcarbamoyl)-5-(1H-pyrrol-1-yl)benzamide
CID 57422686
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 57422687
AZ-Ghs-22
CID 57422817
2-Chloro-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)benzothiazol-2-ylcarbamoyl)-5-(pyridin-2-yl)benzamide
CID 57785733
2-chloro-4-cyano-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 118709502
5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide
CID 118709503
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 118709505
2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 118709506
4-chloro-N-(6-(methylsulfonyl)benzo[d]thiazol-2-yl)benzamide
CID 1075101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 57422692) is 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(C5CC5)ccc4Cl)sc3c2)CC1.
What is the InChIKey of 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is PUILZEPLTAGZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4S2/c1-31-10-12-32(13-11-31)9-2-14-38(35,36)19-6-8-22-23(16-19)37-26(28-22)30-25(34)29-24(33)20-15-18(17-3-4-17)5-7-21(20)27/h5-8,15-17H,2-4,9-14H2,1H3,(H2,28,29,30,33,34).
What are the key properties of 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 576.14 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 57422692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).