N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide

C18H26N6O2S — CID 137364014

IUPACN-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
SMILESCn1cc(CCc2cc(NC(N)=O)c(C(=O)NC3CCCCNC3)s2)cn1
InChIInChI=1S/C18H26N6O2S/c1-24-11-12(9-21-24)5-6-14-8-15(23-18(19)26)16(27-14)17(25)22-13-4-2-3-7-20-10-13/h8-9,11,13,20H,2-7,10H2,1H3,(H,22,25)(H3,19,23,26)
InChIKeyDXHRPLIMRJJOCU-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.63
Rot. Bonds6

About N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide

N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide (PubChem CID 137364014) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
PubChem CID137364014
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC NameN-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
SMILESCn1cc(CCc2cc(NC(N)=O)c(C(=O)NC3CCCCNC3)s2)cn1
InChIInChI=1S/C18H26N6O2S/c1-24-11-12(9-21-24)5-6-14-8-15(23-18(19)26)16(27-14)17(25)22-13-4-2-3-7-20-10-13/h8-9,11,13,20H,2-7,10H2,1H3,(H,22,25)(H3,19,23,26)
InChIKeyDXHRPLIMRJJOCU-UHFFFAOYSA-N
XLogP1.63
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]-N-pyrrolidin-3-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 137363947
3-(carbamoylamino)-5-[2-(3-fluorophenyl)ethyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 130358497
N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide
CID 140960986
3-(1-methylpyrazol-4-yl)-N-piperidin-3-ylpropanamide;dihydrochloride
CID 119427806
3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide
CID 137363976
3-(carbamoylamino)-5-[4-(dimethylamino)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077101
5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 86609952
3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077396
3-(carbamoylamino)-5-(3,4-difluorophenyl)-N-piperidin-3-ylthiophene-2-carboxamide
CID 72830255
3-(carbamoylamino)-5-(2,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077403
3-(1-methylpyrazol-4-yl)-1-pyrrolidin-3-ylpropan-1-one
CID 103023696
N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentanamine
CID 112730166

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide (CID 137364014) is N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide is Cn1cc(CCc2cc(NC(N)=O)c(C(=O)NC3CCCCNC3)s2)cn1.
What is the InChIKey of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is DXHRPLIMRJJOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-24-11-12(9-21-24)5-6-14-8-15(23-18(19)26)16(27-14)17(25)22-13-4-2-3-7-20-10-13/h8-9,11,13,20H,2-7,10H2,1H3,(H,22,25)(H3,19,23,26).
What are the key properties of N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide?
N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 137364014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).