N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide

C20H27N5O2S — CID 70747916

IUPACN-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCNC(=O)c1ccc(C2CCCN2C(=O)CCc2cc3n(n2)CCCNC3)s1
InChIInChI=1S/C20H27N5O2S/c1-21-20(27)18-7-6-17(28-18)16-4-2-10-24(16)19(26)8-5-14-12-15-13-22-9-3-11-25(15)23-14/h6-7,12,16,22H,2-5,8-11,13H2,1H3,(H,21,27)
InChIKeyGQOPCOAXGUBNDW-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.09
Rot. Bonds5

About N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide

N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide (PubChem CID 70747916) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
PubChem CID70747916
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCNC(=O)c1ccc(C2CCCN2C(=O)CCc2cc3n(n2)CCCNC3)s1
InChIInChI=1S/C20H27N5O2S/c1-21-20(27)18-7-6-17(28-18)16-4-2-10-24(16)19(26)8-5-14-12-15-13-22-9-3-11-25(15)23-14/h6-7,12,16,22H,2-5,8-11,13H2,1H3,(H,21,27)
InChIKeyGQOPCOAXGUBNDW-UHFFFAOYSA-N
XLogP2.09
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide (CID 70747916) is N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide is CNC(=O)c1ccc(C2CCCN2C(=O)CCc2cc3n(n2)CCCNC3)s1.
What is the InChIKey of N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The InChIKey is GQOPCOAXGUBNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-21-20(27)18-7-6-17(28-18)16-4-2-10-24(16)19(26)8-5-14-12-15-13-22-9-3-11-25(15)23-14/h6-7,12,16,22H,2-5,8-11,13H2,1H3,(H,21,27).
What are the key properties of N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]pyrrolidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70747916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).