6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H30N4O2S — CID 2339732

IUPAC6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC1=CC[C@H](C(C)(C)C)CC1
InChIInChI=1S/C24H30N4O2S/c1-5-12-25-23-28(27-18-9-7-17(8-10-18)24(2,3)4)20(15-31-23)16-6-11-21-19(13-16)26-22(29)14-30-21/h5-6,9,11,13,15,17,27H,1,7-8,10,12,14H2,2-4H3,(H,26,29)/b25-23-/t17-/m0/s1
InChIKeyXZBTUDLDIFOMGF-KZIRDTCISA-N
MW438.60 g/mol
LogP4.91
Rot. Bonds5

About 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2339732) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2339732
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC1=CC[C@H](C(C)(C)C)CC1
InChIInChI=1S/C24H30N4O2S/c1-5-12-25-23-28(27-18-9-7-17(8-10-18)24(2,3)4)20(15-31-23)16-6-11-21-19(13-16)26-22(29)14-30-21/h5-6,9,11,13,15,17,27H,1,7-8,10,12,14H2,2-4H3,(H,26,29)/b25-23-/t17-/m0/s1
InChIKeyXZBTUDLDIFOMGF-KZIRDTCISA-N
XLogP4.91
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2110128
6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2362807
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23988421
6-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23878824
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23734261
6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2370050
6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2383910
6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23991946
6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075541
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2339732) is 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC1=CC[C@H](C(C)(C)C)CC1.
What is the InChIKey of 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XZBTUDLDIFOMGF-KZIRDTCISA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-5-12-25-23-28(27-18-9-7-17(8-10-18)24(2,3)4)20(15-31-23)16-6-11-21-19(13-16)26-22(29)14-30-21/h5-6,9,11,13,15,17,27H,1,7-8,10,12,14H2,2-4H3,(H,26,29)/b25-23-/t17-/m0/s1.
What are the key properties of 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 438.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2339732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).