(3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one

C32H39N3O3S — CID 162078923

About (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one

(3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one (PubChem CID 162078923) has the molecular formula C32H39N3O3S and a molecular weight of 545.75 g/mol. Its IUPAC name is (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
• PubChem CID: 162078923
• Molecular Formula: C32H39N3O3S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.27
• IUPAC Name: (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
• SMILES: C=C(CC)Nc1nc(C)c(C(=O)C[C@@H](C)c2ccc(OC3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)s1
• InChI: InChI=1S/C32H39N3O3S/c1-5-22(3)33-32-34-23(4)31(39-32)30(36)18-21(2)25-8-12-28(13-9-25)38-29-16-17-35(19-29)26-10-14-27(15-11-26)37-20-24-6-7-24/h8-15,21,24,29H,3,5-7,16-20H2,1-2,4H3,(H,33,34)/t21-,29?/m1/s1
• InChIKey: HCOUWZCZYCMTNM-QYWNIODHSA-N
• XLogP: 7.61
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

The IUPAC name of (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one (CID 162078923) is (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one.

What is the SMILES notation for (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

The canonical SMILES for (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one is C=C(CC)Nc1nc(C)c(C(=O)C[C@@H](C)c2ccc(OC3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)s1.

What is the InChIKey of (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

The InChIKey is HCOUWZCZYCMTNM-QYWNIODHSA-N. The full InChI is InChI=1S/C32H39N3O3S/c1-5-22(3)33-32-34-23(4)31(39-32)30(36)18-21(2)25-8-12-28(13-9-25)38-29-16-17-35(19-29)26-10-14-27(15-11-26)37-20-24-6-7-24/h8-15,21,24,29H,3,5-7,16-20H2,1-2,4H3,(H,33,34)/t21-,29?/m1/s1.

What are the key properties of (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one?

(3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one has a molecular weight of 545.75 g/mol, XLogP of 7.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one is sourced from PubChem (CID 162078923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).