1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide

C17H21N3O3S — CID 91795007

About 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide

1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide (PubChem CID 91795007) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide
• PubChem CID: 91795007
• Molecular Formula: C17H21N3O3S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.13
• IUPAC Name: 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide
• SMILES: O=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1cccn1C1CC1
• InChI: InChI=1S/C17H21N3O3S/c21-17(15-2-1-6-20(15)13-3-4-13)19-14-9-22-7-5-16(14)23-8-12-10-24-11-18-12/h1-2,6,10-11,13-14,16H,3-5,7-9H2,(H,19,21)/t14-,16+/m1/s1
• InChIKey: NKHKDTWJAWTVOG-ZBFHGGJFSA-N
• XLogP: 2.38
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide (CID 91795007) is 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide?

The canonical SMILES for 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide is O=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1cccn1C1CC1.

What is the InChIKey of 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide?

The InChIKey is NKHKDTWJAWTVOG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-17(15-2-1-6-20(15)13-3-4-13)19-14-9-22-7-5-16(14)23-8-12-10-24-11-18-12/h1-2,6,10-11,13-14,16H,3-5,7-9H2,(H,19,21)/t14-,16+/m1/s1.

What are the key properties of 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide?

1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 91795007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).