2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide

C27H30N6O2S — CID 132773926

IUPAC2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#CCN1CCCC1c1cccc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)n1
InChIInChI=1S/C27H30N6O2S/c28-13-15-33-14-5-9-23(33)21-8-4-10-24(30-21)32-26-31-22(18-36-26)25(34)29-19-27(11-16-35-17-12-27)20-6-2-1-3-7-20/h1-4,6-8,10,18,23H,5,9,11-12,14-17,19H2,(H,29,34)(H,30,31,32)
InChIKeyBARSCATYBXGNHC-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.42
Rot. Bonds8

About 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide

2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 132773926) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID132773926
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#CCN1CCCC1c1cccc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)n1
InChIInChI=1S/C27H30N6O2S/c28-13-15-33-14-5-9-23(33)21-8-4-10-24(30-21)32-26-31-22(18-36-26)25(34)29-19-27(11-16-35-17-12-27)20-6-2-1-3-7-20/h1-4,6-8,10,18,23H,5,9,11-12,14-17,19H2,(H,29,34)(H,30,31,32)
InChIKeyBARSCATYBXGNHC-UHFFFAOYSA-N
XLogP4.42
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide (CID 132773926) is 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide is N#CCN1CCCC1c1cccc(Nc2nc(C(=O)NCC3(c4ccccc4)CCOCC3)cs2)n1.
What is the InChIKey of 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BARSCATYBXGNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c28-13-15-33-14-5-9-23(33)21-8-4-10-24(30-21)32-26-31-22(18-36-26)25(34)29-19-27(11-16-35-17-12-27)20-6-2-1-3-7-20/h1-4,6-8,10,18,23H,5,9,11-12,14-17,19H2,(H,29,34)(H,30,31,32).
What are the key properties of 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide?
2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 132773926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).