(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C25H29N5O4S — CID 163418109

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1=CCOCC1
InChIInChI=1S/C25H29N5O4S/c1-15(26-2)23(31)28-21(16-9-12-33-13-10-16)25(32)30-11-5-7-19(30)24-27-18(14-35-24)22-17-6-3-4-8-20(17)34-29-22/h3-4,6,8-9,14-15,19,21,26H,5,7,10-13H2,1-2H3,(H,28,31)/t15-,19-,21-/m0/s1
InChIKeyAGDOBWICMGRJFB-ZRCAFCQKSA-N
MW495.61 g/mol
LogP3.05
Rot. Bonds7

About (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 163418109) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID163418109
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1=CCOCC1
InChIInChI=1S/C25H29N5O4S/c1-15(26-2)23(31)28-21(16-9-12-33-13-10-16)25(32)30-11-5-7-19(30)24-27-18(14-35-24)22-17-6-3-4-8-20(17)34-29-22/h3-4,6,8-9,14-15,19,21,26H,5,7,10-13H2,1-2H3,(H,28,31)/t15-,19-,21-/m0/s1
InChIKeyAGDOBWICMGRJFB-ZRCAFCQKSA-N
XLogP3.05
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 163418109) is (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1=CCOCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is AGDOBWICMGRJFB-ZRCAFCQKSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-15(26-2)23(31)28-21(16-9-12-33-13-10-16)25(32)30-11-5-7-19(30)24-27-18(14-35-24)22-17-6-3-4-8-20(17)34-29-22/h3-4,6,8-9,14-15,19,21,26H,5,7,10-13H2,1-2H3,(H,28,31)/t15-,19-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 495.61 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(3,6-dihydro-2H-pyran-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 163418109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).