[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone

C26H30ClN3OS — CID 134263532

IUPAC[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone
SMILESCc1sc(-c2ccc(C(=O)N3CCC[C@H](N)C3)cc2Cl)cc1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C26H30ClN3OS/c1-16-21(17-9-10-29-24(13-17)26(2,3)4)14-23(32-16)20-8-7-18(12-22(20)27)25(31)30-11-5-6-19(28)15-30/h7-10,12-14,19H,5-6,11,15,28H2,1-4H3/t19-/m0/s1
InChIKeyLRNNLESWMKWRAZ-IBGZPJMESA-N
MW468.07 g/mol
LogP6.30
Rot. Bonds3

About [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone

[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone (PubChem CID 134263532) has the molecular formula C26H30ClN3OS and a molecular weight of 468.07 g/mol. Its IUPAC name is [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone
PubChem CID134263532
Molecular FormulaC26H30ClN3OS
Molecular Weight468.07 g/mol
Exact Mass467.18
IUPAC Name[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone
SMILESCc1sc(-c2ccc(C(=O)N3CCC[C@H](N)C3)cc2Cl)cc1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C26H30ClN3OS/c1-16-21(17-9-10-29-24(13-17)26(2,3)4)14-23(32-16)20-8-7-18(12-22(20)27)25(31)30-11-5-6-19(28)15-30/h7-10,12-14,19H,5-6,11,15,28H2,1-4H3/t19-/m0/s1
InChIKeyLRNNLESWMKWRAZ-IBGZPJMESA-N
XLogP6.30
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.07
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone?
The IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone (CID 134263532) is [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone.
What is the SMILES notation for [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone?
The canonical SMILES for [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone is Cc1sc(-c2ccc(C(=O)N3CCC[C@H](N)C3)cc2Cl)cc1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone?
The InChIKey is LRNNLESWMKWRAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30ClN3OS/c1-16-21(17-9-10-29-24(13-17)26(2,3)4)14-23(32-16)20-8-7-18(12-22(20)27)25(31)30-11-5-6-19(28)15-30/h7-10,12-14,19H,5-6,11,15,28H2,1-4H3/t19-/m0/s1.
What are the key properties of [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone?
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone has a molecular weight of 468.07 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)-5-methylthiophen-2-yl]-3-chlorophenyl]methanone is sourced from PubChem (CID 134263532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).