(3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide

C18H26N8O2S — CID 118114860

IUPAC(3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCCN(C(=O)N(C)C)C3)cnc2C(N)=O)sn1
InChIInChI=1S/C18H26N8O2S/c1-11-8-14(29-24-11)23-17-15(16(19)27)20-9-13(22-17)21-12-6-4-5-7-26(10-12)18(28)25(2)3/h8-9,12H,4-7,10H2,1-3H3,(H2,19,27)(H2,21,22,23)/t12-/m1/s1
InChIKeyYADCPAXRUJZGER-GFCCVEGCSA-N
MW418.53 g/mol
LogP2.03
Rot. Bonds5

About (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide

(3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide (PubChem CID 118114860) has the molecular formula C18H26N8O2S and a molecular weight of 418.53 g/mol. Its IUPAC name is (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide
PubChem CID118114860
Molecular FormulaC18H26N8O2S
Molecular Weight418.53 g/mol
Exact Mass418.19
IUPAC Name(3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCCN(C(=O)N(C)C)C3)cnc2C(N)=O)sn1
InChIInChI=1S/C18H26N8O2S/c1-11-8-14(29-24-11)23-17-15(16(19)27)20-9-13(22-17)21-12-6-4-5-7-26(10-12)18(28)25(2)3/h8-9,12H,4-7,10H2,1-3H3,(H2,19,27)(H2,21,22,23)/t12-/m1/s1
InChIKeyYADCPAXRUJZGER-GFCCVEGCSA-N
XLogP2.03
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide?
The IUPAC name of (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide (CID 118114860) is (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide.
What is the SMILES notation for (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide?
The canonical SMILES for (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCCCN(C(=O)N(C)C)C3)cnc2C(N)=O)sn1.
What is the InChIKey of (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide?
The InChIKey is YADCPAXRUJZGER-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26N8O2S/c1-11-8-14(29-24-11)23-17-15(16(19)27)20-9-13(22-17)21-12-6-4-5-7-26(10-12)18(28)25(2)3/h8-9,12H,4-7,10H2,1-3H3,(H2,19,27)(H2,21,22,23)/t12-/m1/s1.
What are the key properties of (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide?
(3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-carbamoyl-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]amino]-N,N-dimethylazepane-1-carboxamide is sourced from PubChem (CID 118114860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).