formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide

C21H34N4O4S — CID 171709055

IUPACformic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
SMILESCc1nc(CCC(=O)NC2CCC(C(=O)N3CCCN(C)CC3)CC2)cs1.O=CO
InChIInChI=1S/C20H32N4O2S.CH2O2/c1-15-21-18(14-27-15)8-9-19(25)22-17-6-4-16(5-7-17)20(26)24-11-3-10-23(2)12-13-24;2-1-3/h14,16-17H,3-13H2,1-2H3,(H,22,25);1H,(H,2,3)
InChIKeyNZSCKDZVUPBQJT-UHFFFAOYSA-N
MW438.59 g/mol
LogP1.92
Rot. Bonds5

About formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide

formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide (PubChem CID 171709055) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Nameformic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
PubChem CID171709055
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Nameformic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
SMILESCc1nc(CCC(=O)NC2CCC(C(=O)N3CCCN(C)CC3)CC2)cs1.O=CO
InChIInChI=1S/C20H32N4O2S.CH2O2/c1-15-21-18(14-27-15)8-9-19(25)22-17-6-4-16(5-7-17)20(26)24-11-3-10-23(2)12-13-24;2-1-3/h14,16-17H,3-13H2,1-2H3,(H,22,25);1H,(H,2,3)
InChIKeyNZSCKDZVUPBQJT-UHFFFAOYSA-N
XLogP1.92
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]piperidine-1-carboxylate
CID 110332728
N-cyclohexyl-4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxamide
CID 56514845
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide
CID 163341722
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 46450701
N-(4-hydroxycyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 43389129
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
ethyl 4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 31339684
[3-(methylamino)piperidin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 119489323
1-(azepan-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanone
CID 106045404
N-cyclopentyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 38204358

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide?
The IUPAC name of formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide (CID 171709055) is formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide?
The canonical SMILES for formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide is Cc1nc(CCC(=O)NC2CCC(C(=O)N3CCCN(C)CC3)CC2)cs1.O=CO.
What is the InChIKey of formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide?
The InChIKey is NZSCKDZVUPBQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.CH2O2/c1-15-21-18(14-27-15)8-9-19(25)22-17-6-4-16(5-7-17)20(26)24-11-3-10-23(2)12-13-24;2-1-3/h14,16-17H,3-13H2,1-2H3,(H,22,25);1H,(H,2,3).
What are the key properties of formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide?
formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide has a molecular weight of 438.59 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 171709055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).