N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C25H32N8O2S2 — CID 163271787

IUPACN-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NC(CN3CCN(C)CC3)c3cc(NSC4CC4)ccn3)s2)n1
InChIInChI=1S/C25H32N8O2S2/c1-3-35-23-15-26-13-20(29-23)22-14-28-25(36-22)24(34)30-21(16-33-10-8-32(2)9-11-33)19-12-17(6-7-27-19)31-37-18-4-5-18/h6-7,12-15,18,21H,3-5,8-11,16H2,1-2H3,(H,27,31)(H,30,34)
InChIKeyKFPFCGMZWYDVQW-UHFFFAOYSA-N
MW540.72 g/mol
LogP3.33
Rot. Bonds11

About N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271787) has the molecular formula C25H32N8O2S2 and a molecular weight of 540.72 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID163271787
Molecular FormulaC25H32N8O2S2
Molecular Weight540.72 g/mol
Exact Mass540.21
IUPAC NameN-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NC(CN3CCN(C)CC3)c3cc(NSC4CC4)ccn3)s2)n1
InChIInChI=1S/C25H32N8O2S2/c1-3-35-23-15-26-13-20(29-23)22-14-28-25(36-22)24(34)30-21(16-33-10-8-32(2)9-11-33)19-12-17(6-7-27-19)31-37-18-4-5-18/h6-7,12-15,18,21H,3-5,8-11,16H2,1-2H3,(H,27,31)(H,30,34)
InChIKeyKFPFCGMZWYDVQW-UHFFFAOYSA-N
XLogP3.33
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271787) is N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)NC(CN3CCN(C)CC3)c3cc(NSC4CC4)ccn3)s2)n1.
What is the InChIKey of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is KFPFCGMZWYDVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S2/c1-3-35-23-15-26-13-20(29-23)22-14-28-25(36-22)24(34)30-21(16-33-10-8-32(2)9-11-33)19-12-17(6-7-27-19)31-37-18-4-5-18/h6-7,12-15,18,21H,3-5,8-11,16H2,1-2H3,(H,27,31)(H,30,34).
What are the key properties of N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 540.72 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).