(3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide

C19H23N7OS — CID 125433965

IUPAC(3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide
SMILESCN1CCN(c2ccc(NC(=O)C[C@H](c3ccsc3)n3cnnn3)cc2)CC1
InChIInChI=1S/C19H23N7OS/c1-24-7-9-25(10-8-24)17-4-2-16(3-5-17)21-19(27)12-18(15-6-11-28-13-15)26-14-20-22-23-26/h2-6,11,13-14,18H,7-10,12H2,1H3,(H,21,27)/t18-/m1/s1
InChIKeyCAKNSCBOCVNZHH-GOSISDBHSA-N
MW397.51 g/mol
LogP2.10
Rot. Bonds6

About (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide

(3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide (PubChem CID 125433965) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide
PubChem CID125433965
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name(3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide
SMILESCN1CCN(c2ccc(NC(=O)C[C@H](c3ccsc3)n3cnnn3)cc2)CC1
InChIInChI=1S/C19H23N7OS/c1-24-7-9-25(10-8-24)17-4-2-16(3-5-17)21-19(27)12-18(15-6-11-28-13-15)26-14-20-22-23-26/h2-6,11,13-14,18H,7-10,12H2,1H3,(H,21,27)/t18-/m1/s1
InChIKeyCAKNSCBOCVNZHH-GOSISDBHSA-N
XLogP2.10
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963508
(3S)-N-(5-chloro-2-pyridinyl)-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide
CID 125433444
(3R)-N-quinolin-8-yl-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide
CID 125433329
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetamide
CID 121239339
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
N-[1-(2-methylpropyl)indol-4-yl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide
CID 128963485
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012880
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
(3S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432083
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylanilino)acetamide
CID 109007895
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 38925497
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide?
The IUPAC name of (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide (CID 125433965) is (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide is CN1CCN(c2ccc(NC(=O)C[C@H](c3ccsc3)n3cnnn3)cc2)CC1.
What is the InChIKey of (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide?
The InChIKey is CAKNSCBOCVNZHH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-24-7-9-25(10-8-24)17-4-2-16(3-5-17)21-19(27)12-18(15-6-11-28-13-15)26-14-20-22-23-26/h2-6,11,13-14,18H,7-10,12H2,1H3,(H,21,27)/t18-/m1/s1.
What are the key properties of (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide?
(3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide has a molecular weight of 397.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(tetrazol-1-yl)-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125433965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).