N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide

C21H27ClN4O2S — CID 60544565

IUPACN-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide
SMILESO=C(CCCNC(=O)NCC(c1cccs1)N1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O2S/c22-16-7-9-17(10-8-16)25-20(27)6-3-11-23-21(28)24-15-18(19-5-4-14-29-19)26-12-1-2-13-26/h4-5,7-10,14,18H,1-3,6,11-13,15H2,(H,25,27)(H2,23,24,28)
InChIKeyDBQKTEXSPXXZTN-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.26
Rot. Bonds9

About N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide

N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide (PubChem CID 60544565) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide
PubChem CID60544565
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide
SMILESO=C(CCCNC(=O)NCC(c1cccs1)N1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O2S/c22-16-7-9-17(10-8-16)25-20(27)6-3-11-23-21(28)24-15-18(19-5-4-14-29-19)26-12-1-2-13-26/h4-5,7-10,14,18H,1-3,6,11-13,15H2,(H,25,27)(H2,23,24,28)
InChIKeyDBQKTEXSPXXZTN-UHFFFAOYSA-N
XLogP4.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.26
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-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
CID 134057481
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride
CID 52984654
4-chloro-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34949920
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
CID 52984491
2-(4-chlorophenoxy)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 26009692
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenoxy)acetamide
CID 35042237
1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea
CID 7525919
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60589999
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94178888
1-[(1-hydroxycyclobutyl)methyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 97078924
1-(4-chlorophenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 42551596

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide (CID 60544565) is N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide is O=C(CCCNC(=O)NCC(c1cccs1)N1CCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide?
The InChIKey is DBQKTEXSPXXZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c22-16-7-9-17(10-8-16)25-20(27)6-3-11-23-21(28)24-15-18(19-5-4-14-29-19)26-12-1-2-13-26/h4-5,7-10,14,18H,1-3,6,11-13,15H2,(H,25,27)(H2,23,24,28).
What are the key properties of N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide?
N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide has a molecular weight of 434.99 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide is sourced from PubChem (CID 60544565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).