1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea

C25H35Cl2N9OS — CID 58830182

IUPAC1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NNC(=S)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H35Cl2N9OS/c1-3-18-15-35(23-21(27)30-20(22(28)31-23)24(37)32-33-25(38)29-2)12-13-36(18)19-8-10-34(11-9-19)14-16-4-6-17(26)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,28,31)(H,32,37)(H2,29,33,38)/t18-/m0/s1
InChIKeyQGKCESUXVJHZGY-SFHVURJKSA-N
MW580.59 g/mol
LogP2.67
Rot. Bonds6

About 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea

1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea (PubChem CID 58830182) has the molecular formula C25H35Cl2N9OS and a molecular weight of 580.59 g/mol. Its IUPAC name is 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea
PubChem CID58830182
Molecular FormulaC25H35Cl2N9OS
Molecular Weight580.59 g/mol
Exact Mass579.21
IUPAC Name1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NNC(=S)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H35Cl2N9OS/c1-3-18-15-35(23-21(27)30-20(22(28)31-23)24(37)32-33-25(38)29-2)12-13-36(18)19-8-10-34(11-9-19)14-16-4-6-17(26)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,28,31)(H,32,37)(H2,29,33,38)/t18-/m0/s1
InChIKeyQGKCESUXVJHZGY-SFHVURJKSA-N
XLogP2.67
TPSA114.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea (CID 58830182) is 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea is CC[C@H]1CN(c2nc(N)c(C(=O)NNC(=S)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?
The InChIKey is QGKCESUXVJHZGY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H35Cl2N9OS/c1-3-18-15-35(23-21(27)30-20(22(28)31-23)24(37)32-33-25(38)29-2)12-13-36(18)19-8-10-34(11-9-19)14-16-4-6-17(26)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,28,31)(H,32,37)(H2,29,33,38)/t18-/m0/s1.
What are the key properties of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?
1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea has a molecular weight of 580.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 58830182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).