4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one

C13H21N5O2S — CID 116667228

IUPAC4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one
SMILESCC(C)CNc1nc(N)c(C(=O)N2CCCNC(=O)C2)s1
InChIInChI=1S/C13H21N5O2S/c1-8(2)6-16-13-17-11(14)10(21-13)12(20)18-5-3-4-15-9(19)7-18/h8H,3-7,14H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyKBDOZAVIJHVNDE-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.76
Rot. Bonds4

About 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one

4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one (PubChem CID 116667228) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one
PubChem CID116667228
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one
SMILESCC(C)CNc1nc(N)c(C(=O)N2CCCNC(=O)C2)s1
InChIInChI=1S/C13H21N5O2S/c1-8(2)6-16-13-17-11(14)10(21-13)12(20)18-5-3-4-15-9(19)7-18/h8H,3-7,14H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyKBDOZAVIJHVNDE-UHFFFAOYSA-N
XLogP0.76
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]piperazin-2-one
CID 116668878
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]methanone
CID 116672146
[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone
CID 116665156
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 116662886
[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 116669484
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(azepan-1-yl)methanone
CID 116667849
4-amino-N-cyclopentyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116667691
4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 62897938
4-amino-N-cyclopropyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116667655
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 116667406
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504889
[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone
CID 116663178

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one (CID 116667228) is 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one is CC(C)CNc1nc(N)c(C(=O)N2CCCNC(=O)C2)s1.
What is the InChIKey of 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one?
The InChIKey is KBDOZAVIJHVNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-8(2)6-16-13-17-11(14)10(21-13)12(20)18-5-3-4-15-9(19)7-18/h8H,3-7,14H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one?
4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one has a molecular weight of 311.41 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 116667228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).