2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C26H37N7OS — CID 95050360

IUPAC2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1
InChIInChI=1S/C26H37N7OS/c1-19-10-8-9-13-32(19)21(34)18-30-14-16-31(17-15-30)25-29-33-23(28-26(2,3)4)22(27-24(33)35-25)20-11-6-5-7-12-20/h5-7,11-12,19,28H,8-10,13-18H2,1-4H3/t19-/m0/s1
InChIKeyKCZNVIPFFWGZOM-IBGZPJMESA-N
MW495.70 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 95050360) has the molecular formula C26H37N7OS and a molecular weight of 495.70 g/mol. Its IUPAC name is 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID95050360
Molecular FormulaC26H37N7OS
Molecular Weight495.70 g/mol
Exact Mass495.28
IUPAC Name2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1
InChIInChI=1S/C26H37N7OS/c1-19-10-8-9-13-32(19)21(34)18-30-14-16-31(17-15-30)25-29-33-23(28-26(2,3)4)22(27-24(33)35-25)20-11-6-5-7-12-20/h5-7,11-12,19,28H,8-10,13-18H2,1-4H3/t19-/m0/s1
InChIKeyKCZNVIPFFWGZOM-IBGZPJMESA-N
XLogP4.19
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 95050360) is 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)CN1CCN(c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1.
What is the InChIKey of 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is KCZNVIPFFWGZOM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H37N7OS/c1-19-10-8-9-13-32(19)21(34)18-30-14-16-31(17-15-30)25-29-33-23(28-26(2,3)4)22(27-24(33)35-25)20-11-6-5-7-12-20/h5-7,11-12,19,28H,8-10,13-18H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 495.70 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 95050360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).