(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide

C17H19N9OS2 — CID 122443885

IUPAC(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2cnc3sccn23)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C17H19N9OS2/c1-10-8-24(16(27)19-6-11-7-20-17-26(11)4-5-28-17)2-3-25(10)13-12-14(29-9-21-12)23-15(18)22-13/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,27)(H2,18,22,23)/t10-/m0/s1
InChIKeyPDABSCWIAKBTGO-JTQLQIEISA-N
MW429.54 g/mol
LogP1.80
Rot. Bonds3

About (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide (PubChem CID 122443885) has the molecular formula C17H19N9OS2 and a molecular weight of 429.54 g/mol. Its IUPAC name is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide
PubChem CID122443885
Molecular FormulaC17H19N9OS2
Molecular Weight429.54 g/mol
Exact Mass429.12
IUPAC Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2cnc3sccn23)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C17H19N9OS2/c1-10-8-24(16(27)19-6-11-7-20-17-26(11)4-5-28-17)2-3-25(10)13-12-14(29-9-21-12)23-15(18)22-13/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,27)(H2,18,22,23)/t10-/m0/s1
InChIKeyPDABSCWIAKBTGO-JTQLQIEISA-N
XLogP1.80
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide
CID 122443831
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71573359
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyridin-2-ylpiperazine-1-carboxamide
CID 122444042
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-ethylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443897
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxypyrimidin-5-yl)-3-methylpiperazine-1-carboxamide
CID 122443980
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78116677
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443936
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 122444077
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840
[4-[[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]phenyl] benzoate
CID 122443947
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 122443880
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide (CID 122443885) is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide is C[C@H]1CN(C(=O)NCc2cnc3sccn23)CCN1c1nc(N)nc2scnc12.
What is the InChIKey of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is PDABSCWIAKBTGO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N9OS2/c1-10-8-24(16(27)19-6-11-7-20-17-26(11)4-5-28-17)2-3-25(10)13-12-14(29-9-21-12)23-15(18)22-13/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,27)(H2,18,22,23)/t10-/m0/s1.
What are the key properties of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide?
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 122443885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).