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

C28H32N4O3S — CID 71620734

IUPAC2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(C3CN(c4ccc(OCC5CC5)cc4)C3)cc2)s1
InChIInChI=1S/C28H32N4O3S/c1-17(29-27(34)26-18(2)30-28(36-26)31-19(3)33)21-6-8-22(9-7-21)23-14-32(15-23)24-10-12-25(13-11-24)35-16-20-4-5-20/h6-13,17,20,23H,4-5,14-16H2,1-3H3,(H,29,34)(H,30,31,33)/t17-/m0/s1
InChIKeyKILFGCPWXRGPDH-KRWDZBQOSA-N
MW504.66 g/mol
LogP5.29
Rot. Bonds9

About 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 71620734) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID71620734
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(C3CN(c4ccc(OCC5CC5)cc4)C3)cc2)s1
InChIInChI=1S/C28H32N4O3S/c1-17(29-27(34)26-18(2)30-28(36-26)31-19(3)33)21-6-8-22(9-7-21)23-14-32(15-23)24-10-12-25(13-11-24)35-16-20-4-5-20/h6-13,17,20,23H,4-5,14-16H2,1-3H3,(H,29,34)(H,30,31,33)/t17-/m0/s1
InChIKeyKILFGCPWXRGPDH-KRWDZBQOSA-N
XLogP5.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 71620734) is 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(C3CN(c4ccc(OCC5CC5)cc4)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KILFGCPWXRGPDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-17(29-27(34)26-18(2)30-28(36-26)31-19(3)33)21-6-8-22(9-7-21)23-14-32(15-23)24-10-12-25(13-11-24)35-16-20-4-5-20/h6-13,17,20,23H,4-5,14-16H2,1-3H3,(H,29,34)(H,30,31,33)/t17-/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71620734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).