N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C22H27N5O2S — CID 70984701

IUPACN-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCc1ncsc1C(=O)N1CCC(CCCCNC(=O)c2cc3cnccc3[nH]2)CC1
InChIInChI=1S/C22H27N5O2S/c1-15-20(30-14-25-15)22(29)27-10-6-16(7-11-27)4-2-3-8-24-21(28)19-12-17-13-23-9-5-18(17)26-19/h5,9,12-14,16,26H,2-4,6-8,10-11H2,1H3,(H,24,28)
InChIKeyCSHKAYNRMWZXLU-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.78
Rot. Bonds7

About N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 70984701) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID70984701
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCc1ncsc1C(=O)N1CCC(CCCCNC(=O)c2cc3cnccc3[nH]2)CC1
InChIInChI=1S/C22H27N5O2S/c1-15-20(30-14-25-15)22(29)27-10-6-16(7-11-27)4-2-3-8-24-21(28)19-12-17-13-23-9-5-18(17)26-19/h5,9,12-14,16,26H,2-4,6-8,10-11H2,1H3,(H,24,28)
InChIKeyCSHKAYNRMWZXLU-UHFFFAOYSA-N
XLogP3.78
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 70984701) is N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is Cc1ncsc1C(=O)N1CCC(CCCCNC(=O)c2cc3cnccc3[nH]2)CC1.
What is the InChIKey of N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is CSHKAYNRMWZXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-20(30-14-25-15)22(29)27-10-6-16(7-11-27)4-2-3-8-24-21(28)19-12-17-13-23-9-5-18(17)26-19/h5,9,12-14,16,26H,2-4,6-8,10-11H2,1H3,(H,24,28).
What are the key properties of N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 70984701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).