4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide

C15H21N7OS — CID 45832120

IUPAC4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide
SMILESCC1=CSC(=N1)N2CCN(CC2)C(=O)NCCNC3=NC=CC=N3
InChIInChI=1S/C15H21N7OS/c1-12-11-24-15(20-12)22-9-7-21(8-10-22)14(23)19-6-5-18-13-16-3-2-4-17-13/h2-4,11H,5-10H2,1H3,(H,19,23)(H,16,17,18)
InChIKeyRCSOTNCNMKWRHO-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.20
Rot. Bonds5

About 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide

4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide (PubChem CID 45832120) has the molecular formula C15H21N7OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide
PubChem CID45832120
Molecular FormulaC15H21N7OS
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide
SMILESCC1=CSC(=N1)N2CCN(CC2)C(=O)NCCNC3=NC=CC=N3
InChIInChI=1S/C15H21N7OS/c1-12-11-24-15(20-12)22-9-7-21(8-10-22)14(23)19-6-5-18-13-16-3-2-4-17-13/h2-4,11H,5-10H2,1H3,(H,19,23)(H,16,17,18)
InChIKeyRCSOTNCNMKWRHO-UHFFFAOYSA-N
XLogP1.20
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity399

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(Cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 45833433
4-(aminomethyl)-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 49778112
4-(1-aminoethyl)-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 49791397
2-Methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 56814818
4-Methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole
CID 31981427
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 45810875
3-(Pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 45822006
1-[(4-Methyl-1,3-thiazol-2-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45827576
1-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45827799
1-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 45831052
1-[4-[(2-Pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 45833522
Methyl 4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 45833943

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide (CID 45832120) is 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide is CC1=CSC(=N1)N2CCN(CC2)C(=O)NCCNC3=NC=CC=N3.
What is the InChIKey of 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide?
The InChIKey is RCSOTNCNMKWRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7OS/c1-12-11-24-15(20-12)22-9-7-21(8-10-22)14(23)19-6-5-18-13-16-3-2-4-17-13/h2-4,11H,5-10H2,1H3,(H,19,23)(H,16,17,18).
What are the key properties of 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide?
4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 45832120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).