N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide

C16H21N5O4S — CID 155909898

IUPACN-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide
SMILESCOCc1cc(CNC(=O)[C@H]2C[C@H](NC(=O)c3cscn3)[C@@H](O)C2)[nH]n1
InChIInChI=1S/C16H21N5O4S/c1-25-6-11-4-10(20-21-11)5-17-15(23)9-2-12(14(22)3-9)19-16(24)13-7-26-8-18-13/h4,7-9,12,14,22H,2-3,5-6H2,1H3,(H,17,23)(H,19,24)(H,20,21)/t9-,12-,14-/m0/s1
InChIKeyLRXQYHGUWSOWSI-WFBYXXMGSA-N
MW379.44 g/mol
LogP0.20
Rot. Bonds7

About N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide

N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide (PubChem CID 155909898) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide
PubChem CID155909898
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC NameN-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide
SMILESCOCc1cc(CNC(=O)[C@H]2C[C@H](NC(=O)c3cscn3)[C@@H](O)C2)[nH]n1
InChIInChI=1S/C16H21N5O4S/c1-25-6-11-4-10(20-21-11)5-17-15(23)9-2-12(14(22)3-9)19-16(24)13-7-26-8-18-13/h4,7-9,12,14,22H,2-3,5-6H2,1H3,(H,17,23)(H,19,24)(H,20,21)/t9-,12-,14-/m0/s1
InChIKeyLRXQYHGUWSOWSI-WFBYXXMGSA-N
XLogP0.20
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide (CID 155909898) is N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide is COCc1cc(CNC(=O)[C@H]2C[C@H](NC(=O)c3cscn3)[C@@H](O)C2)[nH]n1.
What is the InChIKey of N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LRXQYHGUWSOWSI-WFBYXXMGSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-25-6-11-4-10(20-21-11)5-17-15(23)9-2-12(14(22)3-9)19-16(24)13-7-26-8-18-13/h4,7-9,12,14,22H,2-3,5-6H2,1H3,(H,17,23)(H,19,24)(H,20,21)/t9-,12-,14-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155909898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).