N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide

C26H31N5O2S — CID 60511072

IUPACN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
SMILESNC(=O)NC(CC(=O)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C26H31N5O2S/c27-26(33)29-23(24-7-4-16-34-24)17-25(32)28-22-10-8-21(9-11-22)19-31-14-12-30(13-15-31)18-20-5-2-1-3-6-20/h1-11,16,23H,12-15,17-19H2,(H,28,32)(H3,27,29,33)
InChIKeyJIMZVUISQOSOPW-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.80
Rot. Bonds9

About N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide (PubChem CID 60511072) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
PubChem CID60511072
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
SMILESNC(=O)NC(CC(=O)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C26H31N5O2S/c27-26(33)29-23(24-7-4-16-34-24)17-25(32)28-22-10-8-21(9-11-22)19-31-14-12-30(13-15-31)18-20-5-2-1-3-6-20/h1-11,16,23H,12-15,17-19H2,(H,28,32)(H3,27,29,33)
InChIKeyJIMZVUISQOSOPW-UHFFFAOYSA-N
XLogP3.80
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-anilinophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 75866480
3-(carbamoylamino)-N-(4-propan-2-ylphenyl)-3-thiophen-2-ylpropanamide
CID 51311861
(3R)-3-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropanamide
CID 26027113
3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide
CID 46568476
3-(carbamoylamino)-N-(4-cyclopentyloxyphenyl)-3-thiophen-2-ylpropanamide
CID 55577985
3-(carbamoylamino)-N-[3-(3-hydroxy-3-phenylpropyl)phenyl]-3-thiophen-2-ylpropanamide
CID 154837183
3-(carbamoylamino)-N-(6-morpholin-4-yl-3-pyridinyl)-3-thiophen-2-ylpropanamide
CID 55501306
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 55951845
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
[3-(2-benzoylhydrazinyl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 134011246
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide (CID 60511072) is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide is NC(=O)NC(CC(=O)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.
What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The InChIKey is JIMZVUISQOSOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c27-26(33)29-23(24-7-4-16-34-24)17-25(32)28-22-10-8-21(9-11-22)19-31-14-12-30(13-15-31)18-20-5-2-1-3-6-20/h1-11,16,23H,12-15,17-19H2,(H,28,32)(H3,27,29,33).
What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide has a molecular weight of 477.63 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 60511072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).