[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone

C16H16N4O2S — CID 154850271

IUPAC[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](Nc3nc4ccccc4o3)C2)ns1
InChIInChI=1S/C16H16N4O2S/c1-10-8-13(19-23-10)15(21)20-7-6-11(9-20)17-16-18-12-4-2-3-5-14(12)22-16/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyZPONOSWCLHWVOJ-NSHDSACASA-N
MW328.40 g/mol
LogP2.92
Rot. Bonds3

About [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone

[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone (PubChem CID 154850271) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
PubChem CID154850271
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](Nc3nc4ccccc4o3)C2)ns1
InChIInChI=1S/C16H16N4O2S/c1-10-8-13(19-23-10)15(21)20-7-6-11(9-20)17-16-18-12-4-2-3-5-14(12)22-16/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyZPONOSWCLHWVOJ-NSHDSACASA-N
XLogP2.92
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
[3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 134503214
tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
4-(1,3-benzoxazol-2-ylamino)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 23605340
[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 126746495
3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 174193660
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
(3-methylpiperidin-1-yl)-(5-methyl-1,2-thiazol-3-yl)methanone
CID 84577036
[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 42641843
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
N-[1-(cyclopropylmethyl)piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 56815552

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone (CID 154850271) is [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@H](Nc3nc4ccccc4o3)C2)ns1.
What is the InChIKey of [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
The InChIKey is ZPONOSWCLHWVOJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-8-13(19-23-10)15(21)20-7-6-11(9-20)17-16-18-12-4-2-3-5-14(12)22-16/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone?
[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone has a molecular weight of 328.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone is sourced from PubChem (CID 154850271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).