[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

C16H22N4O2S — CID 129400860

IUPAC[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ncsc1CN(C)C[C@@H]1CCN(C(=O)c2ncoc2C)C1
InChIInChI=1S/C16H22N4O2S/c1-11-14(23-10-18-11)8-19(3)6-13-4-5-20(7-13)16(21)15-12(2)22-9-17-15/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyKRTBJCZSFZXJPG-ZDUSSCGKSA-N
MW334.45 g/mol
LogP2.34
Rot. Bonds5

About [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 129400860) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
PubChem CID129400860
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ncsc1CN(C)C[C@@H]1CCN(C(=O)c2ncoc2C)C1
InChIInChI=1S/C16H22N4O2S/c1-11-14(23-10-18-11)8-19(3)6-13-4-5-20(7-13)16(21)15-12(2)22-9-17-15/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyKRTBJCZSFZXJPG-ZDUSSCGKSA-N
XLogP2.34
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (CID 129400860) is [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is Cc1ncsc1CN(C)C[C@@H]1CCN(C(=O)c2ncoc2C)C1.
What is the InChIKey of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is KRTBJCZSFZXJPG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-14(23-10-18-11)8-19(3)6-13-4-5-20(7-13)16(21)15-12(2)22-9-17-15/h9-10,13H,4-8H2,1-3H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 334.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 129400860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).