(1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal

C29H40ClN7O2S2 — CID 177049592

IUPAC(1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal
SMILESCC(C)C=O.[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(C3CCN(C)CC3)cc(SNC3CC3CCOC)cn12
InChIInChI=1S/C25H32ClN7OS2.C4H8O/c1-32-8-3-15(4-9-32)18-12-17(36-31-19-11-16(19)5-10-34-2)13-33-20(18)21(26)30-23(33)22(28)35-24(29)25(14-27)6-7-25;1-4(2)3-5/h12-13,15-16,19,28-29,31H,3-11H2,1-2H3;3-4H,1-2H3/b28-22-,29-24+;
InChIKeySLVGWMXQYJQECF-YDJFHAMISA-N
MW618.27 g/mol
LogP6.00
Rot. Bonds10

About (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal

(1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal (PubChem CID 177049592) has the molecular formula C29H40ClN7O2S2 and a molecular weight of 618.27 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal
PubChem CID177049592
Molecular FormulaC29H40ClN7O2S2
Molecular Weight618.27 g/mol
Exact Mass617.24
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal
SMILESCC(C)C=O.[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(C3CCN(C)CC3)cc(SNC3CC3CCOC)cn12
InChIInChI=1S/C25H32ClN7OS2.C4H8O/c1-32-8-3-15(4-9-32)18-12-17(36-31-19-11-16(19)5-10-34-2)13-33-20(18)21(26)30-23(33)22(28)35-24(29)25(14-27)6-7-25;1-4(2)3-5/h12-13,15-16,19,28-29,31H,3-11H2,1-2H3;3-4H,1-2H3/b28-22-,29-24+;
InChIKeySLVGWMXQYJQECF-YDJFHAMISA-N
XLogP6.00
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.27
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal (CID 177049592) is (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal is CC(C)C=O.[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(C3CCN(C)CC3)cc(SNC3CC3CCOC)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
The InChIKey is SLVGWMXQYJQECF-YDJFHAMISA-N. The full InChI is InChI=1S/C25H32ClN7OS2.C4H8O/c1-32-8-3-15(4-9-32)18-12-17(36-31-19-11-16(19)5-10-34-2)13-33-20(18)21(26)30-23(33)22(28)35-24(29)25(14-27)6-7-25;1-4(2)3-5/h12-13,15-16,19,28-29,31H,3-11H2,1-2H3;3-4H,1-2H3/b28-22-,29-24+;.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal?
(1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal has a molecular weight of 618.27 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 1-chloro-6-[[2-(2-methoxyethyl)cyclopropyl]amino]sulfanyl-8-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine-3-carboximidothioate;2-methylpropanal is sourced from PubChem (CID 177049592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).