4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide

C21H34N4O2S — CID 134057481

IUPAC4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H34N4O2S/c26-20(11-6-12-22-21(27)24-17-8-2-1-3-9-17)23-16-18(19-10-7-15-28-19)25-13-4-5-14-25/h7,10,15,17-18H,1-6,8-9,11-14,16H2,(H,23,26)(H2,22,24,27)
InChIKeyBIMRMIHCJYUAIF-UHFFFAOYSA-N
MW406.60 g/mol
LogP3.41
Rot. Bonds9

About 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide

4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide (PubChem CID 134057481) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
PubChem CID134057481
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC Name4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H34N4O2S/c26-20(11-6-12-22-21(27)24-17-8-2-1-3-9-17)23-16-18(19-10-7-15-28-19)25-13-4-5-14-25/h7,10,15,17-18H,1-6,8-9,11-14,16H2,(H,23,26)(H2,22,24,27)
InChIKeyBIMRMIHCJYUAIF-UHFFFAOYSA-N
XLogP3.41
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylcarbamoylamino)-N-(2-thiophen-2-ylethyl)butanamide
CID 16614679
N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide
CID 60544565
N-[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-4-(cyclohexylcarbamoylamino)butanamide
CID 52506860
N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111012024
3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 16620946
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
N-[4-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 46522585
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60548428
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
2-methyl-N-[3-oxo-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propyl]benzamide
CID 51265442
2-phenoxy-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 34949998
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide (CID 134057481) is 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide is O=C(CCCNC(=O)NC1CCCCC1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
The InChIKey is BIMRMIHCJYUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c26-20(11-6-12-22-21(27)24-17-8-2-1-3-9-17)23-16-18(19-10-7-15-28-19)25-13-4-5-14-25/h7,10,15,17-18H,1-6,8-9,11-14,16H2,(H,23,26)(H2,22,24,27).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?
4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide has a molecular weight of 406.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 134057481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).