2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide

C18H30N4O3S — CID 157017910

IUPAC2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)NCC(C)C)CC[C@@H]1NC(=O)c1csc(N)n1
InChIInChI=1S/C18H30N4O3S/c1-4-7-25-15-8-12(16(23)20-9-11(2)3)5-6-13(15)21-17(24)14-10-26-18(19)22-14/h10-13,15H,4-9H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t12-,13-,15-/m0/s1
InChIKeyCMSLSHUSBRVWBB-YDHLFZDLSA-N
MW382.53 g/mol
LogP2.19
Rot. Bonds8

About 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide

2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 157017910) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID157017910
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)NCC(C)C)CC[C@@H]1NC(=O)c1csc(N)n1
InChIInChI=1S/C18H30N4O3S/c1-4-7-25-15-8-12(16(23)20-9-11(2)3)5-6-13(15)21-17(24)14-10-26-18(19)22-14/h10-13,15H,4-9H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t12-,13-,15-/m0/s1
InChIKeyCMSLSHUSBRVWBB-YDHLFZDLSA-N
XLogP2.19
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide (CID 157017910) is 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide is CCCO[C@H]1C[C@@H](C(=O)NCC(C)C)CC[C@@H]1NC(=O)c1csc(N)n1.
What is the InChIKey of 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CMSLSHUSBRVWBB-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-4-7-25-15-8-12(16(23)20-9-11(2)3)5-6-13(15)21-17(24)14-10-26-18(19)22-14/h10-13,15H,4-9H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t12-,13-,15-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide?
2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S,4S)-4-(2-methylpropylcarbamoyl)-2-propoxycyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157017910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).