2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide

C28H36Cl2FN9O4S — CID 135985275

IUPAC2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide
SMILESCC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C(CO)C(N)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H36Cl2FN9O4S/c1-2-20-15-39(9-10-40(20)21-5-7-38(8-6-21)14-17-3-4-18(29)11-23(17)31)28-22(30)12-19(13-33-28)34-26-27(37-45(43,44)36-26)35-24(16-41)25(32)42/h3-4,11-13,20-21,24,41H,2,5-10,14-16H2,1H3,(H2,32,42)(H,34,36)(H,35,37)/t20-,24?/m0/s1
InChIKeyCOHLUKGHIIQCRI-QHELBMECSA-N
MW684.63 g/mol
LogP2.00
Rot. Bonds9

About 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide

2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide (PubChem CID 135985275) has the molecular formula C28H36Cl2FN9O4S and a molecular weight of 684.63 g/mol. Its IUPAC name is 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide
PubChem CID135985275
Molecular FormulaC28H36Cl2FN9O4S
Molecular Weight684.63 g/mol
Exact Mass683.20
IUPAC Name2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide
SMILESCC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C(CO)C(N)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H36Cl2FN9O4S/c1-2-20-15-39(9-10-40(20)21-5-7-38(8-6-21)14-17-3-4-18(29)11-23(17)31)28-22(30)12-19(13-33-28)34-26-27(37-45(43,44)36-26)35-24(16-41)25(32)42/h3-4,11-13,20-21,24,41H,2,5-10,14-16H2,1H3,(H2,32,42)(H,34,36)(H,35,37)/t20-,24?/m0/s1
InChIKeyCOHLUKGHIIQCRI-QHELBMECSA-N
XLogP2.00
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.63
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide?
The IUPAC name of 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide (CID 135985275) is 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide.
What is the SMILES notation for 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide?
The canonical SMILES for 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide is CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C(CO)C(N)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide?
The InChIKey is COHLUKGHIIQCRI-QHELBMECSA-N. The full InChI is InChI=1S/C28H36Cl2FN9O4S/c1-2-20-15-39(9-10-40(20)21-5-7-38(8-6-21)14-17-3-4-18(29)11-23(17)31)28-22(30)12-19(13-33-28)34-26-27(37-45(43,44)36-26)35-24(16-41)25(32)42/h3-4,11-13,20-21,24,41H,2,5-10,14-16H2,1H3,(H2,32,42)(H,34,36)(H,35,37)/t20-,24?/m0/s1.
What are the key properties of 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide?
2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide has a molecular weight of 684.63 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-1,1-dioxo-1,2,5-thiadiazol-3-ylidene]amino]-3-hydroxypropanamide is sourced from PubChem (CID 135985275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).