5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide

C26H29ClN6O4S2 — CID 118709503

IUPAC5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide
SMILESCN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5c(ccn5C)cc4Cl)sc3c2)CC1
InChIInChI=1S/C26H29ClN6O4S2/c1-31-9-11-33(12-10-31)7-3-13-39(36,37)18-4-5-21-23(15-18)38-26(28-21)30-25(35)29-24(34)19-16-22-17(14-20(19)27)6-8-32(22)2/h4-6,8,14-16H,3,7,9-13H2,1-2H3,(H2,28,29,30,34,35)
InChIKeyGYIZXHDZGGPKCM-UHFFFAOYSA-N
MW589.14 g/mol
LogP3.81
Rot. Bonds7

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

5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide (PubChem CID 118709503) has the molecular formula C26H29ClN6O4S2 and a molecular weight of 589.14 g/mol. Its IUPAC name is 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide
PubChem CID118709503
Molecular FormulaC26H29ClN6O4S2
Molecular Weight589.14 g/mol
Exact Mass588.14
IUPAC Name5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide
SMILESCN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5c(ccn5C)cc4Cl)sc3c2)CC1
InChIInChI=1S/C26H29ClN6O4S2/c1-31-9-11-33(12-10-31)7-3-13-39(36,37)18-4-5-21-23(15-18)38-26(28-21)30-25(35)29-24(34)19-16-22-17(14-20(19)27)6-8-32(22)2/h4-6,8,14-16H,3,7,9-13H2,1-2H3,(H2,28,29,30,34,35)
InChIKeyGYIZXHDZGGPKCM-UHFFFAOYSA-N
XLogP3.81
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.14
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide?
The IUPAC name of 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide (CID 118709503) is 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide.
What is the SMILES notation for 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide?
The canonical SMILES for 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide is CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5c(ccn5C)cc4Cl)sc3c2)CC1.
What is the InChIKey of 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide?
The InChIKey is GYIZXHDZGGPKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4S2/c1-31-9-11-33(12-10-31)7-3-13-39(36,37)18-4-5-21-23(15-18)38-26(28-21)30-25(35)29-24(34)19-16-22-17(14-20(19)27)6-8-32(22)2/h4-6,8,14-16H,3,7,9-13H2,1-2H3,(H2,28,29,30,34,35).
What are the key properties of 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide?
5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide has a molecular weight of 589.14 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]indole-6-carboxamide is sourced from PubChem (CID 118709503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).