N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C21H27N7OS — CID 56967453

IUPACN-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCn1cc(-c2nc(C(=O)Nc3cc(N)ccc3N3CCC(CN)CC3)cs2)cn1
InChIInChI=1S/C21H27N7OS/c1-2-28-12-15(11-24-28)21-26-18(13-30-21)20(29)25-17-9-16(23)3-4-19(17)27-7-5-14(10-22)6-8-27/h3-4,9,11-14H,2,5-8,10,22-23H2,1H3,(H,25,29)
InChIKeyIHKOEAOKSQXZGV-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.04
Rot. Bonds6

About N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 56967453) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID56967453
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC NameN-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCn1cc(-c2nc(C(=O)Nc3cc(N)ccc3N3CCC(CN)CC3)cs2)cn1
InChIInChI=1S/C21H27N7OS/c1-2-28-12-15(11-24-28)21-26-18(13-30-21)20(29)25-17-9-16(23)3-4-19(17)27-7-5-14(10-22)6-8-27/h3-4,9,11-14H,2,5-8,10,22-23H2,1H3,(H,25,29)
InChIKeyIHKOEAOKSQXZGV-UHFFFAOYSA-N
XLogP3.04
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56967516
N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 56941461
N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 56967832
N-[5-amino-2-(3-aminopiperidin-1-yl)phenyl]-2-(5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 67514837
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55786671
N-[2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide
CID 59332404
N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 178082207
N-[2-[4-(methanesulfonamido)piperidin-1-yl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71142345
N-[5-amino-2-(4-aminopiperidin-1-yl)-3-pyridinyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 56967892
2-(1-methylpyrazol-4-yl)-N-[(1-propylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 51101862
N-(2,5-diethoxyphenyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55790210
N-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 165129952

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 56967453) is N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is CCn1cc(-c2nc(C(=O)Nc3cc(N)ccc3N3CCC(CN)CC3)cs2)cn1.
What is the InChIKey of N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is IHKOEAOKSQXZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-2-28-12-15(11-24-28)21-26-18(13-30-21)20(29)25-17-9-16(23)3-4-19(17)27-7-5-14(10-22)6-8-27/h3-4,9,11-14H,2,5-8,10,22-23H2,1H3,(H,25,29).
What are the key properties of N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56967453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).