3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one

C15H20N6OS — CID 48504780

IUPAC3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCNc1ncccn1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C15H20N6OS/c22-13(3-6-18-14-16-4-1-5-17-14)20-8-2-9-21(11-10-20)15-19-7-12-23-15/h1,4-5,7,12H,2-3,6,8-11H2,(H,16,17,18)
InChIKeyZKVVLFWSSPTRSQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.47
Rot. Bonds5

About 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one

3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 48504780) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID48504780
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCNc1ncccn1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C15H20N6OS/c22-13(3-6-18-14-16-4-1-5-17-14)20-8-2-9-21(11-10-20)15-19-7-12-23-15/h1,4-5,7,12H,2-3,6,8-11H2,(H,16,17,18)
InChIKeyZKVVLFWSSPTRSQ-UHFFFAOYSA-N
XLogP1.47
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one (CID 48504780) is 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCNc1ncccn1)N1CCCN(c2nccs2)CC1.
What is the InChIKey of 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZKVVLFWSSPTRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS/c22-13(3-6-18-14-16-4-1-5-17-14)20-8-2-9-21(11-10-20)15-19-7-12-23-15/h1,4-5,7,12H,2-3,6,8-11H2,(H,16,17,18).
What are the key properties of 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 332.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 48504780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).