1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C16H22N6O2S — CID 135118389

IUPAC1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCCN(C(=O)c3csc(N)n3)CC2)c1
InChIInChI=1S/C16H22N6O2S/c1-12-9-18-22(10-12)6-3-14(23)20-4-2-5-21(8-7-20)15(24)13-11-25-16(17)19-13/h9-11H,2-8H2,1H3,(H2,17,19)
InChIKeyKGDMUMOFNVVHAM-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.00
Rot. Bonds4

About 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 135118389) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID135118389
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCCN(C(=O)c3csc(N)n3)CC2)c1
InChIInChI=1S/C16H22N6O2S/c1-12-9-18-22(10-12)6-3-14(23)20-4-2-5-21(8-7-20)15(24)13-11-25-16(17)19-13/h9-11H,2-8H2,1H3,(H2,17,19)
InChIKeyKGDMUMOFNVVHAM-UHFFFAOYSA-N
XLogP1.00
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 135118389) is 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2CCCN(C(=O)c3csc(N)n3)CC2)c1.
What is the InChIKey of 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is KGDMUMOFNVVHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-12-9-18-22(10-12)6-3-14(23)20-4-2-5-21(8-7-20)15(24)13-11-25-16(17)19-13/h9-11H,2-8H2,1H3,(H2,17,19).
What are the key properties of 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 362.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 135118389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).