(2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

C21H31N3O2S — CID 71815024

IUPAC(2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCCCCc1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1
InChIInChI=1S/C21H31N3O2S/c1-2-3-4-18-15-27-21(23-18)22-17-7-5-16(6-8-17)9-11-24-12-10-20(26)13-19(24)14-25/h5-8,15,19-20,25-26H,2-4,9-14H2,1H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyLNZAFNKZIXPDLJ-UXHICEINSA-N
MW389.57 g/mol
LogP3.59
Rot. Bonds9

About (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

(2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 71815024) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID71815024
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCCCCc1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1
InChIInChI=1S/C21H31N3O2S/c1-2-3-4-18-15-27-21(23-18)22-17-7-5-16(6-8-17)9-11-24-12-10-20(26)13-19(24)14-25/h5-8,15,19-20,25-26H,2-4,9-14H2,1H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyLNZAFNKZIXPDLJ-UXHICEINSA-N
XLogP3.59
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 71815024) is (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is CCCCc1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1.
What is the InChIKey of (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is LNZAFNKZIXPDLJ-UXHICEINSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-2-3-4-18-15-27-21(23-18)22-17-7-5-16(6-8-17)9-11-24-12-10-20(26)13-19(24)14-25/h5-8,15,19-20,25-26H,2-4,9-14H2,1H3,(H,22,23)/t19-,20+/m1/s1.
What are the key properties of (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
(2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 389.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-[4-[(4-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 71815024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).