4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C21H23N7O3S2 — CID 24967492

IUPAC4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3(CN)CCN(c4ncnc5[nH]ccc45)CC3)sc2c1
InChIInChI=1S/C21H23N7O3S2/c1-33(30,31)13-2-3-15-16(10-13)32-20(26-15)27-19(29)21(11-22)5-8-28(9-6-21)18-14-4-7-23-17(14)24-12-25-18/h2-4,7,10,12H,5-6,8-9,11,22H2,1H3,(H,23,24,25)(H,26,27,29)
InChIKeySYAUYMAUFRNJFA-UHFFFAOYSA-N
MW485.60 g/mol
LogP2.16
Rot. Bonds5

About 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 24967492) has the molecular formula C21H23N7O3S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID24967492
Molecular FormulaC21H23N7O3S2
Molecular Weight485.60 g/mol
Exact Mass485.13
IUPAC Name4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3(CN)CCN(c4ncnc5[nH]ccc45)CC3)sc2c1
InChIInChI=1S/C21H23N7O3S2/c1-33(30,31)13-2-3-15-16(10-13)32-20(26-15)27-19(29)21(11-22)5-8-28(9-6-21)18-14-4-7-23-17(14)24-12-25-18/h2-4,7,10,12H,5-6,8-9,11,22H2,1H3,(H,23,24,25)(H,26,27,29)
InChIKeySYAUYMAUFRNJFA-UHFFFAOYSA-N
XLogP2.16
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 24967492) is 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3(CN)CCN(c4ncnc5[nH]ccc45)CC3)sc2c1.
What is the InChIKey of 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is SYAUYMAUFRNJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S2/c1-33(30,31)13-2-3-15-16(10-13)32-20(26-15)27-19(29)21(11-22)5-8-28(9-6-21)18-14-4-7-23-17(14)24-12-25-18/h2-4,7,10,12H,5-6,8-9,11,22H2,1H3,(H,23,24,25)(H,26,27,29).
What are the key properties of 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 485.60 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 24967492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).