N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide

C19H26N4O3S — CID 169421567

IUPACN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide
SMILESC[C@]1(NC(=O)c2ccc[nH]2)CCOC2(CCN(Cc3cncs3)CC2)[C@@H]1O
InChIInChI=1S/C19H26N4O3S/c1-18(22-16(24)15-3-2-7-21-15)6-10-26-19(17(18)25)4-8-23(9-5-19)12-14-11-20-13-27-14/h2-3,7,11,13,17,21,25H,4-6,8-10,12H2,1H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyJNFZAYLWJPCNAD-MSOLQXFVSA-N
MW390.51 g/mol
LogP1.78
Rot. Bonds4

About N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide

N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 169421567) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID169421567
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide
SMILESC[C@]1(NC(=O)c2ccc[nH]2)CCOC2(CCN(Cc3cncs3)CC2)[C@@H]1O
InChIInChI=1S/C19H26N4O3S/c1-18(22-16(24)15-3-2-7-21-15)6-10-26-19(17(18)25)4-8-23(9-5-19)12-14-11-20-13-27-14/h2-3,7,11,13,17,21,25H,4-6,8-10,12H2,1H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyJNFZAYLWJPCNAD-MSOLQXFVSA-N
XLogP1.78
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide (CID 169421567) is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide is C[C@]1(NC(=O)c2ccc[nH]2)CCOC2(CCN(Cc3cncs3)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is JNFZAYLWJPCNAD-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-18(22-16(24)15-3-2-7-21-15)6-10-26-19(17(18)25)4-8-23(9-5-19)12-14-11-20-13-27-14/h2-3,7,11,13,17,21,25H,4-6,8-10,12H2,1H3,(H,22,24)/t17-,18+/m1/s1.
What are the key properties of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide?
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 169421567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).