N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

C25H27N3O2S — CID 71620885

IUPACN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17(27-25(29)24-12-26-16-31-24)19-4-6-20(7-5-19)21-13-28(14-21)22-8-10-23(11-9-22)30-15-18-2-3-18/h4-12,16-18,21H,2-3,13-15H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyLERQWYLGGDXDKI-KRWDZBQOSA-N
MW433.58 g/mol
LogP5.03
Rot. Bonds8

About N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 71620885) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID71620885
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17(27-25(29)24-12-26-16-31-24)19-4-6-20(7-5-19)21-13-28(14-21)22-8-10-23(11-9-22)30-15-18-2-3-18/h4-12,16-18,21H,2-3,13-15H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyLERQWYLGGDXDKI-KRWDZBQOSA-N
XLogP5.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 71620885) is N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cncs1)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LERQWYLGGDXDKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17(27-25(29)24-12-26-16-31-24)19-4-6-20(7-5-19)21-13-28(14-21)22-8-10-23(11-9-22)30-15-18-2-3-18/h4-12,16-18,21H,2-3,13-15H2,1H3,(H,27,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71620885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).