phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate

C21H23ClN2O3S — CID 137372964

IUPACphenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate
SMILESO=C(N[C@H](C1CC1)C1CCN(C(=O)Oc2ccccc2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C21H23ClN2O3S/c22-18-9-8-17(28-18)20(25)23-19(14-6-7-14)15-10-12-24(13-11-15)21(26)27-16-4-2-1-3-5-16/h1-5,8-9,14-15,19H,6-7,10-13H2,(H,23,25)/t19-/m1/s1
InChIKeyBHBXCKQWPSVLMT-LJQANCHMSA-N
MW418.95 g/mol
LogP4.82
Rot. Bonds5

About phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate

phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate (PubChem CID 137372964) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate
PubChem CID137372964
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Namephenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate
SMILESO=C(N[C@H](C1CC1)C1CCN(C(=O)Oc2ccccc2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C21H23ClN2O3S/c22-18-9-8-17(28-18)20(25)23-19(14-6-7-14)15-10-12-24(13-11-15)21(26)27-16-4-2-1-3-5-16/h1-5,8-9,14-15,19H,6-7,10-13H2,(H,23,25)/t19-/m1/s1
InChIKeyBHBXCKQWPSVLMT-LJQANCHMSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372890
5-chloro-N-[(R)-cyclopropyl(piperidin-4-yl)methyl]thiophene-2-carboxamide
CID 137372787
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825
(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372818
4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylic acid
CID 137373160
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
(5-chlorothiophen-2-yl)-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31058355
phenyl 5-chlorothiophene-2-carboxylate
CID 84819861
N-(2-amino-1-cyclopropylethyl)-5-chlorothiophene-2-carboxamide;hydrochloride
CID 119617339
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
5-chloro-N-[phenyl(piperidin-4-yl)methyl]thiophene-2-carboxamide
CID 137372987

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate?
The IUPAC name of phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate (CID 137372964) is phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate?
The canonical SMILES for phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate is O=C(N[C@H](C1CC1)C1CCN(C(=O)Oc2ccccc2)CC1)c1ccc(Cl)s1.
What is the InChIKey of phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate?
The InChIKey is BHBXCKQWPSVLMT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c22-18-9-8-17(28-18)20(25)23-19(14-6-7-14)15-10-12-24(13-11-15)21(26)27-16-4-2-1-3-5-16/h1-5,8-9,14-15,19H,6-7,10-13H2,(H,23,25)/t19-/m1/s1.
What are the key properties of phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate?
phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate has a molecular weight of 418.95 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).