N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide

C18H29N3O2S — CID 72934668

IUPACN-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCc1ncsc1CN1C[C@H](NC(=O)C2CCOCC2)[C@@H](C(C)C)C1
InChIInChI=1S/C18H29N3O2S/c1-12(2)15-8-21(10-17-13(3)19-11-24-17)9-16(15)20-18(22)14-4-6-23-7-5-14/h11-12,14-16H,4-10H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyVWDHMDHAYGJESP-CVEARBPZSA-N
MW351.52 g/mol
LogP2.45
Rot. Bonds5

About N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide

N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 72934668) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID72934668
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCc1ncsc1CN1C[C@H](NC(=O)C2CCOCC2)[C@@H](C(C)C)C1
InChIInChI=1S/C18H29N3O2S/c1-12(2)15-8-21(10-17-13(3)19-11-24-17)9-16(15)20-18(22)14-4-6-23-7-5-14/h11-12,14-16H,4-10H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyVWDHMDHAYGJESP-CVEARBPZSA-N
XLogP2.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide (CID 72934668) is N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide is Cc1ncsc1CN1C[C@H](NC(=O)C2CCOCC2)[C@@H](C(C)C)C1.
What is the InChIKey of N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is VWDHMDHAYGJESP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-12(2)15-8-21(10-17-13(3)19-11-24-17)9-16(15)20-18(22)14-4-6-23-7-5-14/h11-12,14-16H,4-10H2,1-3H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 72934668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).