(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide

C19H32N4O2S — CID 157018521

IUPAC(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccn[nH]2)CC[C@H]1NC1CCSCC1
InChIInChI=1S/C19H32N4O2S/c1-2-9-25-18-12-14(19(24)20-13-16-5-8-21-23-16)3-4-17(18)22-15-6-10-26-11-7-15/h5,8,14-15,17-18,22H,2-4,6-7,9-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+,18+/m0/s1
InChIKeyAAZXCVLMJQFLLZ-BMGDILEWSA-N
MW380.56 g/mol
LogP2.47
Rot. Bonds8

About (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide

(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide (PubChem CID 157018521) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide
PubChem CID157018521
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccn[nH]2)CC[C@H]1NC1CCSCC1
InChIInChI=1S/C19H32N4O2S/c1-2-9-25-18-12-14(19(24)20-13-16-5-8-21-23-16)3-4-17(18)22-15-6-10-26-11-7-15/h5,8,14-15,17-18,22H,2-4,6-7,9-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+,18+/m0/s1
InChIKeyAAZXCVLMJQFLLZ-BMGDILEWSA-N
XLogP2.47
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide (CID 157018521) is (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)NCc2ccn[nH]2)CC[C@H]1NC1CCSCC1.
What is the InChIKey of (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide?
The InChIKey is AAZXCVLMJQFLLZ-BMGDILEWSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-2-9-25-18-12-14(19(24)20-13-16-5-8-21-23-16)3-4-17(18)22-15-6-10-26-11-7-15/h5,8,14-15,17-18,22H,2-4,6-7,9-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+,18+/m0/s1.
What are the key properties of (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide?
(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide has a molecular weight of 380.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 157018521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).