1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine

C20H25ClN6S — CID 1447634

IUPAC1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
SMILESCC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H25ClN6S/c1-3-18(20-22-23-24-27(20)14-17-5-4-12-28-17)25-8-10-26(11-9-25)19-13-16(21)7-6-15(19)2/h4-7,12-13,18H,3,8-11,14H2,1-2H3/t18-/m0/s1
InChIKeyMVAORSDGRRVVPR-SFHVURJKSA-N
MW416.98 g/mol
LogP4.02
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine (PubChem CID 1447634) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
PubChem CID1447634
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
SMILESCC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H25ClN6S/c1-3-18(20-22-23-24-27(20)14-17-5-4-12-28-17)25-8-10-26(11-9-25)19-13-16(21)7-6-15(19)2/h4-7,12-13,18H,3,8-11,14H2,1-2H3/t18-/m0/s1
InChIKeyMVAORSDGRRVVPR-SFHVURJKSA-N
XLogP4.02
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethylphenyl)-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210255
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446727
1-(2,3-dimethylphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 43812373
1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210060
1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 43812334
1-(2-fluorophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine
CID 7389586
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 51685172
4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042419
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 7388179
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 6557785
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine
CID 127042420

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine (CID 1447634) is 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine is CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
The InChIKey is MVAORSDGRRVVPR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClN6S/c1-3-18(20-22-23-24-27(20)14-17-5-4-12-28-17)25-8-10-26(11-9-25)19-13-16(21)7-6-15(19)2/h4-7,12-13,18H,3,8-11,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine has a molecular weight of 416.98 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 1447634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).