N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide

C26H29N5O3S — CID 135141430

IUPACN-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2nccn2c1)c1cncc(-c2csc(C(O)NC3CCOCC3)c2)c1
InChIInChI=1S/C26H29N5O3S/c1-2-22(30-25(32)17-3-4-24-28-7-8-31(24)15-17)19-11-18(13-27-14-19)20-12-23(35-16-20)26(33)29-21-5-9-34-10-6-21/h3-4,7-8,11-16,21-22,26,29,33H,2,5-6,9-10H2,1H3,(H,30,32)/t22-,26?/m1/s1
InChIKeyRXSGHZLOVMZKQK-FPSALIRRSA-N
MW491.62 g/mol
LogP4.10
Rot. Bonds8

About N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide

N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 135141430) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID135141430
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2nccn2c1)c1cncc(-c2csc(C(O)NC3CCOCC3)c2)c1
InChIInChI=1S/C26H29N5O3S/c1-2-22(30-25(32)17-3-4-24-28-7-8-31(24)15-17)19-11-18(13-27-14-19)20-12-23(35-16-20)26(33)29-21-5-9-34-10-6-21/h3-4,7-8,11-16,21-22,26,29,33H,2,5-6,9-10H2,1H3,(H,30,32)/t22-,26?/m1/s1
InChIKeyRXSGHZLOVMZKQK-FPSALIRRSA-N
XLogP4.10
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 135141430) is N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide is CC[C@@H](NC(=O)c1ccc2nccn2c1)c1cncc(-c2csc(C(O)NC3CCOCC3)c2)c1.
What is the InChIKey of N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is RXSGHZLOVMZKQK-FPSALIRRSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-2-22(30-25(32)17-3-4-24-28-7-8-31(24)15-17)19-11-18(13-27-14-19)20-12-23(35-16-20)26(33)29-21-5-9-34-10-6-21/h3-4,7-8,11-16,21-22,26,29,33H,2,5-6,9-10H2,1H3,(H,30,32)/t22-,26?/m1/s1.
What are the key properties of N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide?
N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[5-[hydroxy-(oxan-4-ylamino)methyl]thiophen-3-yl]-3-pyridinyl]propyl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 135141430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).