5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide

C21H31N7OS — CID 67437377

IUPAC5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(C3C=CCCCC3)sc2N)c1N1CCCC(N)CC1
InChIInChI=1S/C21H31N7OS/c1-27-21(28-11-6-9-15(22)10-12-28)16(13-24-27)25-19(29)17-18(23)30-20(26-17)14-7-4-2-3-5-8-14/h4,7,13-15H,2-3,5-6,8-12,22-23H2,1H3,(H,25,29)
InChIKeyDASKFCKQDPOLBG-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.24
Rot. Bonds4

About 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide

5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 67437377) has the molecular formula C21H31N7OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide
PubChem CID67437377
Molecular FormulaC21H31N7OS
Molecular Weight429.59 g/mol
Exact Mass429.23
IUPAC Name5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(C3C=CCCCC3)sc2N)c1N1CCCC(N)CC1
InChIInChI=1S/C21H31N7OS/c1-27-21(28-11-6-9-15(22)10-12-28)16(13-24-27)25-19(29)17-18(23)30-20(26-17)14-7-4-2-3-5-8-14/h4,7,13-15H,2-3,5-6,8-12,22-23H2,1H3,(H,25,29)
InChIKeyDASKFCKQDPOLBG-UHFFFAOYSA-N
XLogP3.24
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide
CID 58465012
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazole-4-carboxamide
CID 74983246
5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(6-oxo-1H-pyridin-2-yl)-1,3-thiazole-4-carboxamide
CID 74983232
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 58465102
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 58465021
5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 74983243
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-N-[5-[(3R)-3-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482781
3-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 53482385
3-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 53482604
5-amino-N-[5-(4-aminoazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 67437382

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide (CID 67437377) is 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(C3C=CCCCC3)sc2N)c1N1CCCC(N)CC1.
What is the InChIKey of 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is DASKFCKQDPOLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7OS/c1-27-21(28-11-6-9-15(22)10-12-28)16(13-24-27)25-19(29)17-18(23)30-20(26-17)14-7-4-2-3-5-8-14/h4,7,13-15H,2-3,5-6,8-12,22-23H2,1H3,(H,25,29).
What are the key properties of 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide?
5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-(4-aminoazepan-1-yl)-1-methylpyrazol-4-yl]-2-cyclohept-2-en-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67437377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).