(4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C16H20N6OS — CID 56919064

IUPAC(4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1nnsc1C(=O)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C16H20N6OS/c1-11-14(24-20-19-11)16(23)22-8-4-12-13(5-9-22)17-10-18-15(12)21-6-2-3-7-21/h10H,2-9H2,1H3
InChIKeyHLKVIULXUXLJGD-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.48
Rot. Bonds2

About (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

(4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 56919064) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID56919064
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name(4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1nnsc1C(=O)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C16H20N6OS/c1-11-14(24-20-19-11)16(23)22-8-4-12-13(5-9-22)17-10-18-15(12)21-6-2-3-7-21/h10H,2-9H2,1H3
InChIKeyHLKVIULXUXLJGD-UHFFFAOYSA-N
XLogP1.48
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 56919064) is (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is Cc1nnsc1C(=O)N1CCc2ncnc(N3CCCC3)c2CC1.
What is the InChIKey of (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is HLKVIULXUXLJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-11-14(24-20-19-11)16(23)22-8-4-12-13(5-9-22)17-10-18-15(12)21-6-2-3-7-21/h10H,2-9H2,1H3.
What are the key properties of (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 344.44 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 56919064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).