2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine

C17H22N2O3S — CID 164627822

IUPAC2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine
SMILESC[C@H](Nc1ccc2nc(C3CC3)oc2c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H22N2O3S/c1-11(12-6-8-23(20,21)9-7-12)18-14-4-5-15-16(10-14)22-17(19-15)13-2-3-13/h4-5,10-13,18H,2-3,6-9H2,1H3/t11-/m0/s1
InChIKeyWRFIHVJMHWTEMQ-NSHDSACASA-N
MW334.44 g/mol
LogP3.33
Rot. Bonds4

About 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine

2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine (PubChem CID 164627822) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine
PubChem CID164627822
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine
SMILESC[C@H](Nc1ccc2nc(C3CC3)oc2c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H22N2O3S/c1-11(12-6-8-23(20,21)9-7-12)18-14-4-5-15-16(10-14)22-17(19-15)13-2-3-13/h4-5,10-13,18H,2-3,6-9H2,1H3/t11-/m0/s1
InChIKeyWRFIHVJMHWTEMQ-NSHDSACASA-N
XLogP3.33
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine (CID 164627822) is 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine is C[C@H](Nc1ccc2nc(C3CC3)oc2c1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine?
The InChIKey is WRFIHVJMHWTEMQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(12-6-8-23(20,21)9-7-12)18-14-4-5-15-16(10-14)22-17(19-15)13-2-3-13/h4-5,10-13,18H,2-3,6-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine?
2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine has a molecular weight of 334.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 164627822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).